Materials Data on Si2Ni6B by Materials Project

Abstract

Ni6Si2B crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ni+1.83+ sites. In the first Ni+1.83+ site, Ni+1.83+ is bonded in a 2-coordinate geometry to two equivalent B3- and two equivalent Si4- atoms. Both Ni–B bond lengths are 2.07 Å. Both Ni–Si bond lengths are 2.35 Å. In the second Ni+1.83+ site, Ni+1.83+ is bonded in a 5-coordinate geometry to one B3- and four equivalent Si4- atoms. The Ni–B bond length is 2.38 Å. All Ni–Si bond lengths are 2.37 Å. B3- is bonded in a 9-coordinate geometry to nine Ni+1.83+ atoms. Si4- is bonded in a 9-coordinate geometry to nine Ni+1.83+ atoms.